相关论文: Diamondoid Molecules
Understanding how colloids move in crowded environments is key for gaining control over their transport in applications such as drug delivery, filtration, contaminant/microplastic remediation and agriculture. The classical models of colloid…
Based on a simplest molecular orbital theory of H$_{2}^{+}$, a three-parameter model potential function is proposed to describe ground-state diatomic systems with closed-shell and/or S-type valence-shell constituents over a significantly…
Fluids with spatial density variations of single or mixed molecules play a key role in biophysics, soft matter and materials science. The fluid structures usually form via spinodal decomposition or nucleation following an instantaneous…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
The advent of nanotechnology has hurtled the discovery and development of nanostructured materials with stellar chemical and physical functionalities in a bid to address issues in energy, environment, telecommunications and healthcare. In…
Diatoms have been described as nanometer-born lithographers because of their ability to create sophisticated three-dimensional amorphous silica exoskeletons. The hierarchical architecture of these structures provides diatoms with mechanical…
Aggregation processes in systems of planar macromolecules and colloids drive a broad range of phenomena in natural systems and soft materials. Depending on chemical architecture, intermolecular interactions in these systems may favor…
This study investigates the impacts of structure and composition on the optical and electronic properties of a series of pyridinium-based bismuth iodide complexes. Organic substrates with various functional groups, such as 4-aminopyridine…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Fluid molecular ferroelectrics are a new class of organic materials where ferroelectricity is found in conjunction with 3D fluidity whilst still retaining spontaneous polarization values comparable to their traditional solid state…
Dislocation nucleation in homogeneous crystals initially unfolds as a linear symmetry-breaking elastic instability. In the absence of explicit nucleation centers, such instability develops simultaneously all over the crystal and due to the…
The phase diagram of binary mixtures of particles interacting via a pair potential of parallel dipoles is computed at zero temperature as a function of composition and the ratio of their magnetic susceptibilities. Using lattice sums, a rich…
Many crystals in nature exhibit fascinating mechanical, optical, magnetic and other characteristics. One of the reasons for this phenomenon has to do with the presence of specific organic molecules that are tightly associated with the…
Pore forming toxins (PFTs) are virulent proteins released by several species, including many strains of bacteria, to attack and kill host cells. In this article, we focus on the utility of molecular dynamics (MD) simulations and the…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
The bi-continuum model composed of two interpenetrating and dynamically coupled material continua is analysed as a simplified but relatively accurate way to describe some physical phenomena in crystalline solids. The essential novelty of…
Colloidal molecules are designed to mimic their molecular analogues through their anisotropic shape and interactions. However, current experimental realizations are missing the structural flexibility present in real molecules thereby…
Complexes and cohomology, traditionally central to topology, have emerged as fundamental tools across applied mathematics and the sciences. This survey explores their roles in diverse areas, from partial differential equations and continuum…
We present results of Monte-Carlo simulations for finite 2D single and bilayer systems. Strong Coulomb correlations lead to arrangement of particles in configurations resembling a crystal lattice. For binary layers, there exists a…